#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:03:52 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714607.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714607
loop_
_publ_author_name
'Bücker, Anna'
'Wölper, Christoph'
'Siera, Hannah'
'Haberhauer, Gebhard'
'Schulz, Stephan'
_publ_section_title
;
 Multiple ethylene activation by heteroleptic L(Cl)Ga-substituted
 germylenes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              640
_journal_page_last               646
_journal_paper_doi               10.1039/d3dt03944g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C134 H160 Cl2 F4 Ga2 Ge2 N4'
_chemical_formula_weight         2258.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-03-22 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.735(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.693(5)
_cell_length_b                   15.536(2)
_cell_length_c                   20.813(3)
_cell_measurement_reflns_used    9392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.21
_cell_measurement_theta_min      2.40
_cell_volume                     11851(3)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            188073
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.105
_refine_diff_density_max         2.901
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         18092
_refine_ls_number_restraints     597
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0443P)²+32.9717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14413
_reflns_number_total             18092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03944g2.cif
_cod_data_source_block           ab_252m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714607--7714609.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7714607
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.897
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.26040(2) 0.31621(2) 0.51976(2) 0.01652(5) Uani 1 1 d . . . . .
Ga1 Ga 0.37646(2) 0.44917(2) 0.56649(2) 0.01448(5) Uani 1 1 d . . . . .
Cl1 Cl 0.37573(2) 0.44328(3) 0.67379(2) 0.02187(10) Uani 1 1 d . . . . .
N1 N 0.39490(4) 0.56408(11) 0.54979(8) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.42160(4) 0.38789(10) 0.55014(8) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.43034(5) 0.58119(13) 0.56129(9) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.45672(5) 0.51722(13) 0.57214(9) 0.0163(3) Uani 1 1 d . . . . .
H2 H 0.479934 0.536624 0.588329 0.020 Uiso 1 1 calc R U . . .
C3 C 0.45343(5) 0.42803(13) 0.56226(9) 0.0155(3) Uani 1 1 d . . . . .
C4 C 0.44342(6) 0.67328(13) 0.56181(11) 0.0214(4) Uani 1 1 d . . . . .
H4A H 0.470107 0.674382 0.566902 0.032 Uiso 1 1 calc R U . . .
H4B H 0.432999 0.704111 0.597685 0.032 Uiso 1 1 calc R U . . .
H4C H 0.435658 0.701147 0.521191 0.032 Uiso 1 1 calc R U . . .
C5 C 0.48894(5) 0.37868(14) 0.56448(11) 0.0203(4) Uani 1 1 d . . . . .
H5A H 0.495588 0.362656 0.609045 0.030 Uiso 1 1 calc R U . . .
H5B H 0.508177 0.414808 0.547611 0.030 Uiso 1 1 calc R U . . .
H5C H 0.486078 0.326544 0.538207 0.030 Uiso 1 1 calc R U . . .
C6 C 0.37047(5) 0.63219(13) 0.52825(10) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.35356(5) 0.68469(13) 0.57314(10) 0.0181(4) Uani 1 1 d . . . . .
C8 C 0.32894(6) 0.74735(14) 0.54984(11) 0.0228(4) Uani 1 1 d . . . . .
H8 H 0.317002 0.782924 0.579439 0.027 Uiso 1 1 calc R U . . .
C9 C 0.32161(6) 0.75858(15) 0.48436(11) 0.0242(4) Uani 1 1 d . . . . .
H9 H 0.304733 0.801317 0.469445 0.029 Uiso 1 1 calc R U . . .
C10 C 0.33903(6) 0.70718(14) 0.44073(10) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.334087 0.715585 0.395949 0.026 Uiso 1 1 calc R U . . .
C11 C 0.36364(5) 0.64342(13) 0.46139(10) 0.0179(4) Uani 1 1 d . . . . .
C12 C 0.36151(6) 0.67762(14) 0.64567(10) 0.0210(4) Uani 1 1 d . . . . .
H12 H 0.381920 0.635622 0.653198 0.025 Uiso 1 1 calc R U . . .
C13 C 0.37373(7) 0.76419(16) 0.67469(11) 0.0291(5) Uani 1 1 d . . . . .
H13A H 0.380439 0.756630 0.720486 0.044 Uiso 1 1 calc R U . . .
H13B H 0.353708 0.805769 0.669751 0.044 Uiso 1 1 calc R U . . .
H13C H 0.394855 0.785520 0.652397 0.044 Uiso 1 1 calc R U . . .
C14 C 0.32842(6) 0.64400(17) 0.68034(11) 0.0272(5) Uani 1 1 d . . . . .
H14A H 0.334601 0.639799 0.726562 0.041 Uiso 1 1 calc R U . . .
H14B H 0.321630 0.587002 0.663524 0.041 Uiso 1 1 calc R U . . .
H14C H 0.307885 0.683714 0.673085 0.041 Uiso 1 1 calc R U . . .
C15 C 0.38316(6) 0.59135(14) 0.41175(10) 0.0216(4) Uani 1 1 d . . . . .
H15 H 0.397425 0.544952 0.434809 0.026 Uiso 1 1 calc R U . . .
C16 C 0.40996(7) 0.64798(18) 0.37648(13) 0.0330(5) Uani 1 1 d . . . . .
H16A H 0.427510 0.673846 0.407774 0.050 Uiso 1 1 calc R U . . .
H16B H 0.396498 0.693598 0.353084 0.050 Uiso 1 1 calc R U . . .
H16C H 0.423012 0.612709 0.346020 0.050 Uiso 1 1 calc R U . . .
C17 C 0.35619(7) 0.54856(16) 0.36322(11) 0.0303(5) Uani 1 1 d . . . . .
H17A H 0.339664 0.511078 0.386068 0.045 Uiso 1 1 calc R U . . .
H17B H 0.369648 0.514241 0.332744 0.045 Uiso 1 1 calc R U . . .
H17C H 0.342005 0.592978 0.339813 0.045 Uiso 1 1 calc R U . . .
C18 C 0.42155(5) 0.29799(13) 0.53198(10) 0.0163(4) Uani 1 1 d . . . . .
C19 C 0.42662(5) 0.23354(13) 0.57887(10) 0.0189(4) Uani 1 1 d . . . . .
C20 C 0.42736(6) 0.14777(14) 0.55823(11) 0.0244(4) Uani 1 1 d . . . . .
H20 H 0.430999 0.103189 0.589117 0.029 Uiso 1 1 calc R U . . .
C21 C 0.42291(6) 0.12680(14) 0.49401(12) 0.0268(5) Uani 1 1 d . . . . .
H21 H 0.423757 0.068251 0.480991 0.032 Uiso 1 1 calc R U . . .
C22 C 0.41719(6) 0.19101(14) 0.44834(11) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.413867 0.175804 0.404233 0.028 Uiso 1 1 calc R U . . .
C23 C 0.41623(5) 0.27754(13) 0.46607(10) 0.0183(4) Uani 1 1 d . . . . .
C24 C 0.43069(6) 0.25298(14) 0.65054(10) 0.0216(4) Uani 1 1 d . . . . .
H24 H 0.432382 0.316826 0.656007 0.026 Uiso 1 1 calc R U . . .
C25 C 0.46540(7) 0.21258(17) 0.68198(12) 0.0322(5) Uani 1 1 d . . . . .
H25A H 0.467560 0.228814 0.727501 0.048 Uiso 1 1 calc R U . . .
H25B H 0.486788 0.233407 0.660168 0.048 Uiso 1 1 calc R U . . .
H25C H 0.463984 0.149769 0.678299 0.048 Uiso 1 1 calc R U . . .
C26 C 0.39740(7) 0.22148(16) 0.68507(11) 0.0288(5) Uani 1 1 d . . . . .
H26A H 0.399588 0.238888 0.730351 0.043 Uiso 1 1 calc R U . . .
H26B H 0.395979 0.158585 0.682311 0.043 Uiso 1 1 calc R U . . .
H26C H 0.375262 0.246740 0.664720 0.043 Uiso 1 1 calc R U . . .
C27 C 0.41049(6) 0.34794(14) 0.41558(10) 0.0193(4) Uani 1 1 d . . . . .
H27 H 0.394003 0.392217 0.433496 0.023 Uiso 1 1 calc R U . . .
C28 C 0.44656(6) 0.39267(17) 0.40140(11) 0.0275(5) Uani 1 1 d . . . . .
H28A H 0.456923 0.419276 0.440866 0.041 Uiso 1 1 calc R U . . .
H28B H 0.442017 0.437114 0.368576 0.041 Uiso 1 1 calc R U . . .
H28C H 0.463750 0.350158 0.385710 0.041 Uiso 1 1 calc R U . . .
C29 C 0.39237(7) 0.31524(16) 0.35247(11) 0.0272(5) Uani 1 1 d . . . . .
H29A H 0.369997 0.283951 0.361516 0.041 Uiso 1 1 calc R U . . .
H29B H 0.409157 0.276626 0.331240 0.041 Uiso 1 1 calc R U . . .
H29C H 0.386349 0.364199 0.324228 0.041 Uiso 1 1 calc R U . . .
C30 C 0.22515(5) 0.36056(12) 0.58117(9) 0.0152(3) Uani 1 1 d . . . . .
C31 C 0.20079(5) 0.42496(13) 0.55848(9) 0.0167(4) Uani 1 1 d . . . . .
C32 C 0.16939(6) 0.44325(14) 0.59175(10) 0.0204(4) Uani 1 1 d . . . . .
H32 H 0.152770 0.485943 0.575821 0.024 Uiso 1 1 calc R U . . .
C33 C 0.16249(6) 0.39931(14) 0.64777(11) 0.0220(4) Uani 1 1 d . . . . .
H33 H 0.140475 0.409411 0.668799 0.026 Uiso 1 1 calc R U . . .
C34 C 0.18773(6) 0.34053(14) 0.67320(10) 0.0199(4) Uani 1 1 d . . . . .
H34 H 0.183524 0.313158 0.712987 0.024 Uiso 1 1 calc R U . . .
C35 C 0.21939(5) 0.32101(12) 0.64087(9) 0.0159(3) Uani 1 1 d . . . . .
C36 C 0.21012(5) 0.48024(13) 0.50246(10) 0.0178(4) Uani 1 1 d . . . . .
C37 C 0.23498(5) 0.54832(13) 0.51390(10) 0.0191(4) Uani 1 1 d . . . . .
C38 C 0.24539(6) 0.59890(14) 0.46279(11) 0.0234(4) Uani 1 1 d . . . . .
H38 H 0.262981 0.643022 0.470536 0.028 Uiso 1 1 calc R U . . .
C39 C 0.23067(6) 0.58652(15) 0.40047(11) 0.0241(4) Uani 1 1 d . . . . .
C40 C 0.20489(6) 0.52251(15) 0.39055(10) 0.0244(4) Uani 1 1 d . . . . .
H40 H 0.193727 0.515300 0.348769 0.029 Uiso 1 1 calc R U . . .
C41 C 0.19469(6) 0.46798(14) 0.44005(10) 0.0215(4) Uani 1 1 d . . . . .
C42 C 0.24949(6) 0.57063(15) 0.58082(11) 0.0248(4) Uani 1 1 d . . . . .
H42A H 0.261248 0.519913 0.600653 0.037 Uiso 1 1 calc R U . . .
H42B H 0.229312 0.589168 0.606738 0.037 Uiso 1 1 calc R U . . .
H42C H 0.267347 0.617311 0.578559 0.037 Uiso 1 1 calc R U . . .
C43 C 0.24306(8) 0.64166(18) 0.34633(12) 0.0348(6) Uani 1 1 d . . . . .
H43A H 0.267688 0.624376 0.335386 0.052 Uiso 1 1 calc R U . . .
H43B H 0.243278 0.702164 0.359657 0.052 Uiso 1 1 calc R U . . .
H43C H 0.226285 0.634390 0.308655 0.052 Uiso 1 1 calc R U . . .
C44 C 0.16841(7) 0.39616(16) 0.42450(12) 0.0314(5) Uani 1 1 d . . . . .
H44A H 0.155823 0.380266 0.463252 0.047 Uiso 1 1 calc R U . . .
H44B H 0.181766 0.346231 0.409046 0.047 Uiso 1 1 calc R U . . .
H44C H 0.150479 0.415070 0.391047 0.047 Uiso 1 1 calc R U . . .
C45 C 0.24782(5) 0.26607(13) 0.67489(9) 0.0175(4) Uani 1 1 d . . . . .
C47 C 0.27836(6) 0.30783(13) 0.70475(9) 0.0174(4) Uani 1 1 d . . . . .
C48 C 0.30447(6) 0.25948(14) 0.73967(9) 0.0199(4) Uani 1 1 d . . . . .
H48 H 0.325466 0.287521 0.758115 0.024 Uiso 1 1 calc R U . . .
C49 C 0.30055(6) 0.17105(14) 0.74820(10) 0.0230(4) Uani 1 1 d . . . . .
C50 C 0.26994(6) 0.13154(14) 0.71985(11) 0.0231(4) Uani 1 1 d . . . . .
H50 H 0.266681 0.071500 0.726052 0.028 Uiso 1 1 calc R U . . .
C51 C 0.24367(6) 0.17682(13) 0.68244(10) 0.0200(4) Uani 1 1 d . . . . .
C52 C 0.28280(6) 0.40413(13) 0.70100(10) 0.0200(4) Uani 1 1 d . . . . .
H52A H 0.301250 0.422966 0.733595 0.030 Uiso 1 1 calc R U . . .
H52B H 0.259471 0.432045 0.708788 0.030 Uiso 1 1 calc R U . . .
H52C H 0.290564 0.419979 0.658176 0.030 Uiso 1 1 calc R U . . .
C53 C 0.32882(7) 0.11967(17) 0.78657(12) 0.0328(5) Uani 1 1 d . . . . .
H53A H 0.317447 0.068034 0.803805 0.049 Uiso 1 1 calc R U . . .
H53B H 0.339007 0.154825 0.822156 0.049 Uiso 1 1 calc R U . . .
H53C H 0.348370 0.102724 0.758694 0.049 Uiso 1 1 calc R U . . .
C54 C 0.21234(6) 0.12813(15) 0.65050(12) 0.0263(4) Uani 1 1 d . . . . .
H54A H 0.199946 0.094642 0.682863 0.039 Uiso 1 1 calc R U . . .
H54B H 0.221581 0.089158 0.618019 0.039 Uiso 1 1 calc R U . . .
H54C H 0.195092 0.168859 0.629822 0.039 Uiso 1 1 calc R U . . .
C55 C 0.32839(5) 0.42008(14) 0.52617(10) 0.0198(4) Uani 1 1 d . . . . .
H55A H 0.310692 0.464600 0.538362 0.024 Uiso 1 1 calc R U . . .
H55B H 0.330115 0.422704 0.478884 0.024 Uiso 1 1 calc R U . . .
C56 C 0.31324(5) 0.33149(13) 0.54381(10) 0.0189(4) Uani 1 1 d . . . . .
H56A H 0.317053 0.322859 0.590776 0.023 Uiso 1 1 calc R U . . .
H56B H 0.327265 0.286495 0.522082 0.023 Uiso 1 1 calc R U . . .
C1_1 C 0.56014(10) 0.1262(2) 0.5677(2) 0.0627(10) Uani 1 1 d D U . . .
F1_1 F 0.55949(9) 0.14225(18) 0.63217(15) 0.0969(9) Uani 1 1 d D U . . .
C2_1 C 0.59317(9) 0.12244(18) 0.53995(19) 0.0516(8) Uani 1 1 d D U . . .
H2_1 H 0.615083 0.132060 0.565093 0.062 Uiso 1 1 calc R U . . .
C3_1 C 0.59436(9) 0.10464(19) 0.47553(19) 0.0537(8) Uani 1 1 d D U . . .
H3_1 H 0.617114 0.100715 0.455787 0.064 Uiso 1 1 calc R U . . .
C4_1 C 0.56170(11) 0.0923(2) 0.4392(2) 0.0650(10) Uani 1 1 d D U . . .
H4_1 H 0.562060 0.080268 0.394482 0.078 Uiso 1 1 calc R U . . .
C5_1 C 0.52874(10) 0.0979(2) 0.4692(2) 0.0708(11) Uani 1 1 d D U . . .
H5_1 H 0.506501 0.090346 0.444512 0.085 Uiso 1 1 calc R U . . .
C6_1 C 0.52791(10) 0.1141(2) 0.5339(2) 0.0742(12) Uani 1 1 d D U . . .
H6_1 H 0.505407 0.116711 0.554535 0.089 Uiso 1 1 calc R U . . .
C4_2 C 0.4758(3) 0.0735(6) 0.3077(5) 0.080(3) Uani 0.5 1 d D U P A -1
H4_2 H 0.456492 0.071402 0.336576 0.096 Uiso 0.5 1 calc R U P A -1
F1_2 F 0.5609(2) 0.0800(5) 0.1915(5) 0.163(4) Uani 0.5 1 d D U P A -1
C5_2 C 0.4829(5) 0.0021(7) 0.2703(10) 0.095(5) Uani 0.5 1 d D U P A -1
H5_2 H 0.467516 -0.047087 0.271515 0.114 Uiso 0.5 1 calc R U P A -1
C6_2 C 0.5125(3) 0.0027(5) 0.2311(6) 0.052(2) Uani 0.5 1 d D U P A -1
H6_2 H 0.518176 -0.046420 0.206259 0.063 Uiso 0.5 1 calc R U P A -1
C3_2 C 0.4960(3) 0.1462(5) 0.3037(5) 0.099(3) Uani 0.5 1 d D U P A -1
H3_2 H 0.489869 0.195658 0.327714 0.118 Uiso 0.5 1 calc R U P A -1
C2_2 C 0.5255(3) 0.1484(5) 0.2644(4) 0.096(3) Uani 0.5 1 d D U P A -1
H2_2 H 0.540002 0.198918 0.262201 0.115 Uiso 0.5 1 calc R U P A -1
C1_2 C 0.5336(3) 0.0772(5) 0.2290(5) 0.083(3) Uani 0.5 1 d D U P A -1
C2_3 C 0.48735(17) 0.3876(5) 0.2448(5) 0.0356(16) Uani 0.5 1 d D U P B -2
H2_3 H 0.481288 0.328209 0.241866 0.043 Uiso 0.5 1 calc R U P B -2
C1_3 C 0.52254(18) 0.4127(4) 0.2602(5) 0.0338(14) Uani 0.5 1 d D U P B -2
F1_3 F 0.54797(11) 0.3526(3) 0.2708(2) 0.0576(10) Uani 0.5 1 d D U P B -2
C3_3 C 0.46068(15) 0.4500(4) 0.2334(3) 0.0338(12) Uani 0.5 1 d D U P B -2
H3_3 H 0.436231 0.433798 0.222221 0.041 Uiso 0.5 1 calc R U P B -2
C4_3 C 0.4702(2) 0.5358(4) 0.2386(4) 0.0385(15) Uani 0.5 1 d D U P B -2
H4_3 H 0.451956 0.578741 0.231919 0.046 Uiso 0.5 1 calc R U P B -2
C6_3 C 0.5323(2) 0.4980(4) 0.2644(4) 0.0362(15) Uani 0.5 1 d D U P B -2
H6_3 H 0.556871 0.513999 0.274636 0.043 Uiso 0.5 1 calc R U P B -2
C5_3 C 0.5058(2) 0.5600(3) 0.2535(10) 0.0387(18) Uani 0.5 1 d D U P B -2
H5_3 H 0.512104 0.619214 0.256242 0.046 Uiso 0.5 1 calc R U P B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Ge1 C56 116.93(8) . . ?
C30 Ge1 Ge1 108.72(6) . 7_556 ?
C56 Ge1 Ge1 119.48(6) . 7_556 ?
N1 Ga1 N2 96.39(7) . . ?
N1 Ga1 C55 116.50(8) . . ?
N2 Ga1 C55 124.29(8) . . ?
N1 Ga1 Cl1 103.69(5) . . ?
N2 Ga1 Cl1 101.80(5) . . ?
C55 Ga1 Cl1 111.28(6) . . ?
C1 N1 C6 119.58(16) . . ?
C1 N1 Ga1 119.57(13) . . ?
C6 N1 Ga1 120.78(12) . . ?
C3 N2 C18 119.31(16) . . ?
C3 N2 Ga1 118.67(13) . . ?
C18 N2 Ga1 121.69(12) . . ?
N1 C1 C2 123.19(18) . . ?
N1 C1 C4 119.73(17) . . ?
C2 C1 C4 117.07(17) . . ?
C1 C2 C3 128.56(18) . . ?
N2 C3 C2 123.74(18) . . ?
N2 C3 C5 120.88(17) . . ?
C2 C3 C5 115.36(17) . . ?
C7 C6 C11 121.30(18) . . ?
C7 C6 N1 120.36(17) . . ?
C11 C6 N1 118.33(17) . . ?
C8 C7 C6 118.11(19) . . ?
C8 C7 C12 118.83(18) . . ?
C6 C7 C12 123.04(18) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C10 119.8(2) . . ?
C9 C10 C11 121.2(2) . . ?
C10 C11 C6 118.24(19) . . ?
C10 C11 C15 119.23(18) . . ?
C6 C11 C15 122.49(18) . . ?
C7 C12 C13 111.40(18) . . ?
C7 C12 C14 111.80(18) . . ?
C13 C12 C14 109.68(18) . . ?
C11 C15 C17 111.65(19) . . ?
C11 C15 C16 110.76(19) . . ?
C17 C15 C16 110.03(19) . . ?
C19 C18 C23 121.46(18) . . ?
C19 C18 N2 120.55(17) . . ?
C23 C18 N2 117.99(17) . . ?
C20 C19 C18 117.98(19) . . ?
C20 C19 C24 119.12(19) . . ?
C18 C19 C24 122.89(18) . . ?
C21 C20 C19 121.3(2) . . ?
C20 C21 C22 120.1(2) . . ?
C21 C22 C23 121.1(2) . . ?
C22 C23 C18 118.01(19) . . ?
C22 C23 C27 120.90(19) . . ?
C18 C23 C27 121.07(18) . . ?
C19 C24 C26 110.74(18) . . ?
C19 C24 C25 112.12(19) . . ?
C26 C24 C25 109.50(19) . . ?
C23 C27 C29 113.17(18) . . ?
C23 C27 C28 111.42(17) . . ?
C29 C27 C28 109.17(18) . . ?
C31 C30 C35 119.04(17) . . ?
C31 C30 Ge1 116.97(14) . . ?
C35 C30 Ge1 123.05(14) . . ?
C32 C31 C30 120.13(19) . . ?
C32 C31 C36 119.43(18) . . ?
C30 C31 C36 120.16(17) . . ?
C33 C32 C31 120.25(19) . . ?
C32 C33 C34 120.01(19) . . ?
C33 C34 C35 120.81(19) . . ?
C34 C35 C30 119.36(18) . . ?
C34 C35 C45 118.03(18) . . ?
C30 C35 C45 122.26(17) . . ?
C41 C36 C37 119.13(19) . . ?
C41 C36 C31 122.95(19) . . ?
C37 C36 C31 117.91(18) . . ?
C38 C37 C36 119.6(2) . . ?
C38 C37 C42 118.6(2) . . ?
C36 C37 C42 121.72(19) . . ?
C37 C38 C39 121.7(2) . . ?
C40 C39 C38 118.1(2) . . ?
C40 C39 C43 121.9(2) . . ?
C38 C39 C43 120.1(2) . . ?
C39 C40 C41 122.1(2) . . ?
C40 C41 C36 119.3(2) . . ?
C40 C41 C44 118.9(2) . . ?
C36 C41 C44 121.8(2) . . ?
C51 C45 C47 119.47(19) . . ?
C51 C45 C35 122.57(18) . . ?
C47 C45 C35 117.75(18) . . ?
C48 C47 C45 119.52(19) . . ?
C48 C47 C52 119.25(18) . . ?
C45 C47 C52 121.22(18) . . ?
C49 C48 C47 121.7(2) . . ?
C50 C49 C48 117.9(2) . . ?
C50 C49 C53 120.9(2) . . ?
C48 C49 C53 121.1(2) . . ?
C49 C50 C51 122.4(2) . . ?
C50 C51 C45 118.9(2) . . ?
C50 C51 C54 118.98(19) . . ?
C45 C51 C54 122.1(2) . . ?
C56 C55 Ga1 115.52(14) . . ?
C55 C56 Ge1 113.93(14) . . ?
C6_1 C1_1 F1_1 118.6(4) . . ?
C6_1 C1_1 C2_1 122.8(4) . . ?
F1_1 C1_1 C2_1 118.6(4) . . ?
C1_1 C2_1 C3_1 119.4(3) . . ?
C2_1 C3_1 C4_1 119.3(3) . . ?
C5_1 C4_1 C3_1 119.4(4) . . ?
C6_1 C5_1 C4_1 120.8(4) . . ?
C1_1 C6_1 C5_1 118.3(4) . . ?
C3_2 C4_2 C5_2 120.9(8) . . ?
C4_2 C5_2 C6_2 119.8(9) . . ?
C5_2 C6_2 C1_2 118.4(8) . . ?
C4_2 C3_2 C2_2 120.1(7) . . ?
C1_2 C2_2 C3_2 119.5(7) . . ?
F1_2 C1_2 C2_2 119.3(8) . . ?
F1_2 C1_2 C6_2 119.5(8) . . ?
C2_2 C1_2 C6_2 121.2(7) . . ?
C1_3 C2_3 C3_3 119.2(7) . . ?
F1_3 C1_3 C2_3 118.9(6) . . ?
F1_3 C1_3 C6_3 119.2(6) . . ?
C2_3 C1_3 C6_3 121.9(6) . . ?
C4_3 C3_3 C2_3 119.2(6) . . ?
C3_3 C4_3 C5_3 120.8(6) . . ?
C1_3 C6_3 C5_3 118.9(5) . . ?
C6_3 C5_3 C4_3 119.9(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C30 1.9848(19) . ?
Ge1 C56 1.993(2) . ?
Ge1 Ge1 2.3307(5) 7_556 ?
Ga1 N1 1.9462(17) . ?
Ga1 N2 1.9542(17) . ?
Ga1 C55 1.970(2) . ?
Ga1 Cl1 2.2366(6) . ?
N1 C1 1.338(2) . ?
N1 C6 1.444(2) . ?
N2 C3 1.338(2) . ?
N2 C18 1.447(2) . ?
C1 C2 1.398(3) . ?
C1 C4 1.509(3) . ?
C2 C3 1.405(3) . ?
C3 C5 1.510(3) . ?
C6 C7 1.407(3) . ?
C6 C11 1.413(3) . ?
C7 C8 1.399(3) . ?
C7 C12 1.528(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.394(3) . ?
C11 C15 1.518(3) . ?
C12 C13 1.533(3) . ?
C12 C14 1.533(3) . ?
C15 C17 1.532(3) . ?
C15 C16 1.533(3) . ?
C18 C19 1.404(3) . ?
C18 C23 1.413(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.522(3) . ?
C20 C21 1.378(3) . ?
C21 C22 1.387(3) . ?
C22 C23 1.395(3) . ?
C23 C27 1.524(3) . ?
C24 C26 1.527(3) . ?
C24 C25 1.538(3) . ?
C27 C29 1.530(3) . ?
C27 C28 1.536(3) . ?
C30 C31 1.408(3) . ?
C30 C35 1.411(3) . ?
C31 C32 1.402(3) . ?
C31 C36 1.501(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.387(3) . ?
C34 C35 1.403(3) . ?
C35 C45 1.499(3) . ?
C36 C41 1.405(3) . ?
C36 C37 1.409(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.508(3) . ?
C38 C39 1.394(3) . ?
C39 C40 1.381(3) . ?
C39 C43 1.503(3) . ?
C40 C41 1.399(3) . ?
C41 C44 1.500(3) . ?
C45 C51 1.405(3) . ?
C45 C47 1.413(3) . ?
C47 C48 1.394(3) . ?
C47 C52 1.507(3) . ?
C48 C49 1.394(3) . ?
C49 C50 1.387(3) . ?
C49 C53 1.507(3) . ?
C50 C51 1.399(3) . ?
C51 C54 1.504(3) . ?
C55 C56 1.535(3) . ?
C1_1 C6_1 1.360(5) . ?
C1_1 F1_1 1.366(5) . ?
C1_1 C2_1 1.368(5) . ?
C2_1 C3_1 1.372(5) . ?
C3_1 C4_1 1.399(5) . ?
C4_1 C5_1 1.390(5) . ?
C5_1 C6_1 1.372(6) . ?
C4_2 C3_2 1.355(9) . ?
C4_2 C5_2 1.387(11) . ?
F1_2 C1_2 1.299(9) . ?
C5_2 C6_2 1.391(8) . ?
C6_2 C1_2 1.395(9) . ?
C3_2 C2_2 1.389(10) . ?
C2_2 C1_2 1.370(9) . ?
C2_3 C1_3 1.372(8) . ?
C2_3 C3_3 1.390(7) . ?
C1_3 F1_3 1.331(7) . ?
C1_3 C6_3 1.375(8) . ?
C3_3 C4_3 1.381(8) . ?
C4_3 C5_3 1.383(8) . ?
C6_3 C5_3 1.378(8) . ?
